2-ethoxyethanol;1-hydroperoxybut-1-ene

C8H18O4 — CID 173460043

IUPAC2-ethoxyethanol;1-hydroperoxybut-1-ene
SMILESCCC=COO.CCOCCO
InChIInChI=1S/C4H10O2.C4H8O2/c1-2-6-4-3-5;1-2-3-4-6-5/h5H,2-4H2,1H3;3-5H,2H2,1H3
InChIKeyCGZKLZOYDMKLCL-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.41
Rot. Bonds5

About 2-ethoxyethanol;1-hydroperoxybut-1-ene

2-ethoxyethanol;1-hydroperoxybut-1-ene (PubChem CID 173460043) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-ethoxyethanol;1-hydroperoxybut-1-ene.

Molecular Properties

Compound Name2-ethoxyethanol;1-hydroperoxybut-1-ene
PubChem CID173460043
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-ethoxyethanol;1-hydroperoxybut-1-ene
SMILESCCC=COO.CCOCCO
InChIInChI=1S/C4H10O2.C4H8O2/c1-2-6-4-3-5;1-2-3-4-6-5/h5H,2-4H2,1H3;3-5H,2H2,1H3
InChIKeyCGZKLZOYDMKLCL-UHFFFAOYSA-N
XLogP1.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethanol;neodymium
CID 174490221
2-ethoxyethanol;silane
CID 173283937
2-[2-(2-but-1-enoxyethoxy)ethoxy]ethanol
CID 140501157
bis(2-(2-ethoxyethoxy)ethanol);hydrate
CID 87793690
disodium;azanide;2-ethoxyethanol;hydride
CID 173429143
2-(2-ethoxyethoxy)ethanol;methanol
CID 87987109
2-[(E)-pent-2-enoxy]ethanol
CID 130122499
calcium;2-(2-ethoxyethoxy)ethanol;hydride
CID 174899431
chloroform;2-ethoxyethanol
CID 118659201
2-ethoxyethanol;trichloroiridium;hydrate
CID 174911272
potassium;2-ethoxyethanol;hexafluorophosphate
CID 174932097
ethane-1,2-diol;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethanol;methoxymethane
CID 23133360

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethanol;1-hydroperoxybut-1-ene?
The IUPAC name of 2-ethoxyethanol;1-hydroperoxybut-1-ene (CID 173460043) is 2-ethoxyethanol;1-hydroperoxybut-1-ene.
What is the SMILES notation for 2-ethoxyethanol;1-hydroperoxybut-1-ene?
The canonical SMILES for 2-ethoxyethanol;1-hydroperoxybut-1-ene is CCC=COO.CCOCCO.
What is the InChIKey of 2-ethoxyethanol;1-hydroperoxybut-1-ene?
The InChIKey is CGZKLZOYDMKLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H8O2/c1-2-6-4-3-5;1-2-3-4-6-5/h5H,2-4H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2-ethoxyethanol;1-hydroperoxybut-1-ene?
2-ethoxyethanol;1-hydroperoxybut-1-ene has a molecular weight of 178.23 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethanol;1-hydroperoxybut-1-ene is sourced from PubChem (CID 173460043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).